NP-MRD: Showing NP-Card for (4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione (NP0246619)

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Record Information

Version

2.0

Created at

2022-09-07 08:09:21 UTC

Updated at

2022-09-07 08:09:22 UTC

NP-MRD ID

NP0246619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

Description

Geodiamolide I belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Geodiamolide I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210092D          

 45 47  0  0  1  0            999 V2000
    8.5637    5.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273    6.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    4.7830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8024    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8413    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072210092D          

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    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    5.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](CC2=CC=C(O)C(Br)=C2)C(O)=N[C@H](CC(=O)O1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44BrN3O7/c1-19-13-20(2)15-22(4)45-31(41)18-28(25-8-10-26(39)11-9-25)37-33(43)29(17-24-7-12-30(40)27(35)16-24)38(6)34(44)23(5)36-32(42)21(3)14-19/h7-13,16,20-23,28-29,39-40H,14-15,17-18H2,1-6H3,(H,36,42)(H,37,43)/b19-13+/t20-,21-,22-,23-,28+,29+/m0/s1

> <INCHI_KEY>
JIHNXPGNCSRXCP-PTLFGHRPSA-N

> <FORMULA>
C34H44BrN3O7

> <MOLECULAR_WEIGHT>
686.644

> <EXACT_MASS>
685.236264

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74554964501364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13S,15E,17R,19S)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

> <JCHEM_LOGP>
6.579610338666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.654199327026676

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.253408051027297

> <JCHEM_PKA_STRONGEST_BASIC>
2.204474579182481

> <JCHEM_POLAR_SURFACE_AREA>
152.24999999999997

> <JCHEM_REFRACTIVITY>
176.17680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,15E,17R,19S)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.986  10.823   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.411  11.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.441  10.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.671   8.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.298   7.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.165   9.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.637   6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.002   9.240   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.471  10.619   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0       2.667  12.320   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.336  13.090   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      13.337  13.860   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄BrN₃O₇

Average Mass

686.6440 Da

Monoisotopic Mass

685.23626 Da

IUPAC Name

(4R,7R,10S,13S,15E,17R,19S)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

Traditional Name

(4R,7R,10S,13S,15E,17R,19S)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](CC2=CC=C(O)C(Br)=C2)C(O)=N[C@H](CC(=O)O1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H44BrN3O7/c1-19-13-20(2)15-22(4)45-31(41)18-28(25-8-10-26(39)11-9-25)37-33(43)29(17-24-7-12-30(40)27(35)16-24)38(6)34(44)23(5)36-32(42)21(3)14-19/h7-13,16,20-23,28-29,39-40H,14-15,17-18H2,1-6H3,(H,36,42)(H,37,43)/b19-13+/t20-,21-,22-,23-,28+,29+/m0/s1

InChI Key

JIHNXPGNCSRXCP-PTLFGHRPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Macrolide
Macrolactam
Alpha-amino acid or derivatives
2-bromophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.58	ChemAxon
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.18 m³·mol⁻¹	ChemAxon
Polarizability	68.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4580225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16058162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione (NP0246619)

MOL for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D MOL for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D SDF for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D-SDF for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

PDB for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D PDB for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

SMILES for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

INCHI for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

Structure for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D Structure for NP0246619 ((4r,7r,10s,13s,15e,17r,19s)-7-[(3-bromo-4-hydroxyphenyl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)